Simulation of TMCL (TMA salt) with betaOG
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Simulation of TMCL were done in GROMACS 2024.x in fully hydrated state using standrad CHARMM-GUI protocol over 500 ns after 500 ns of pre-equilibration (not deposited). Trajectory is saved every 20 ps (only compressed coordinates) and every 100 ps (full-precision, with velocities). Temperature 303K (v-rescale), pressure semi-isotropic 1bar (parrinello-rahman). Note (!), that BOG (beta-octyl-D-glucopyranoside) has renamed atoms comparing to CHARMM-GUI version. See itp file inside.
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Zenodo创建时间：
2024-10-23
